Basic information
- CAS
20632-90-0- Standard SMILES
CC(=S)CC(=O)OCc1ccccc1- InChIKey
KTXRRIFYWDVRQC-UHFFFAOYSA-N- Molecular formula
- C11H12O2S
- Average molar mass
- 208.28 g/mol
- Monoisotopic mass
- 208.05580079
Names & identifiers
- Preferred name
- Benzyl 3-thioxobutanoate
- IUPAC
- benzyl 3-sulfanylidenebutanoate
- English name
- 3-Thioxobutyric acid benzyl ester
- Molecular formula
- C11H12O2S
- Molecular weight
- 208.28
Names & synonyms
Benzyl 3-thioxobutanoateAcetoacetic acid, 3-thio-, benzyl ester20632-90-0DTXSID70340026RefChem:328482DTXCID90291107KTXRRIFYWDVRQC-UHFFFAOYSA-Nbenzyl 3-sulfanylidenebutanoate3-Thioxobutyric acid benzyl esterBenzyl 3-thioxobutanoate #Butanoic acid, 3-thioxo-, phenylmethyl ester
Database identifiers
- CAS
20632-90-0- PubChem CID
- 560896
- DTXSID
DTXSID70340026- Nikkaji
- J101.775F
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 310.3 · 310.3±44.0 °C(Predicted)
- Density
- 1.155 · 1.155±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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